8-methoxy-7-[(2E,5E)-7-methoxy-3,7-dimethylocta-2,5-dienoxy]chromen-2-one

Details

• Internal ID: ed4b56a9-db67-4af2-a74b-2e93ecba5fb4
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 8-methoxy-7-[(2E,5E)-7-methoxy-3,7-dimethylocta-2,5-dienoxy]chromen-2-one
• InChI: InChI=1S/C21H26O5/c1-15(7-6-13-21(2,3)24-5)12-14-25-17-10-8-16-9-11-18(22)26-19(16)20(17)23-4/h6,8-13H,7,14H2,1-5H3/b13-6+,15-12+
• InChI Key: WLTATNKUESCCJM-LHXNCXNZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₅
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.17802393 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.50
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	+	0.7792	77.92%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7275	72.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8892	88.92%
OATP1B3 inhibitior	+	0.9219	92.19%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9744	97.44%
P-glycoprotein inhibitior	+	0.8086	80.86%
P-glycoprotein substrate	-	0.7667	76.67%
CYP3A4 substrate	+	0.5377	53.77%
CYP2C9 substrate	-	0.6381	63.81%
CYP2D6 substrate	-	0.8146	81.46%
CYP3A4 inhibition	+	0.5670	56.70%
CYP2C9 inhibition	+	0.5305	53.05%
CYP2C19 inhibition	+	0.8796	87.96%
CYP2D6 inhibition	-	0.7722	77.22%
CYP1A2 inhibition	+	0.9111	91.11%
CYP2C8 inhibition	+	0.4662	46.62%
CYP inhibitory promiscuity	+	0.7376	73.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6503	65.03%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.8978	89.78%
Skin irritation	-	0.8042	80.42%
Skin corrosion	-	0.9683	96.83%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8772	87.72%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.7444	74.44%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.6277	62.77%
Acute Oral Toxicity (c)	III	0.6328	63.28%
Estrogen receptor binding	+	0.9129	91.29%
Androgen receptor binding	+	0.6290	62.90%
Thyroid receptor binding	+	0.6565	65.65%
Glucocorticoid receptor binding	+	0.8420	84.20%
Aromatase binding	+	0.6919	69.19%
PPAR gamma	+	0.6911	69.11%
Honey bee toxicity	-	0.8799	87.99%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.43%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.47%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	91.33%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.95%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.49%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.84%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.30%	95.56%
CHEMBL2535	P11166	Glucose transporter	85.88%	98.75%
CHEMBL1937	Q92769	Histone deacetylase 2	84.87%	94.75%
CHEMBL2581	P07339	Cathepsin D	84.51%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.49%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.82%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.99%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.07%	94.45%

Plants that contains it

• Zanthoxylum schinifolium

Cross-Links

• PubChem: 101585152
• LOTUS: LTS0024991
• wikiData: Q105308192